About 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile
5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile (PubChem CID 159018914) has the molecular formula C40H64N8O4
and a molecular weight of 721.00 g/mol. Its IUPAC name is 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile.
Molecular Properties
| Compound Name | 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile |
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| PubChem CID | 159018914 |
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| Molecular Formula | C40H64N8O4 |
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| Molecular Weight | 721.00 g/mol |
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| Exact Mass | 720.51 |
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| IUPAC Name | 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile |
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| SMILES | CC(C#N)C1(C=O)CC1.CC(C#N)C1(CO)CC1.C[C@H](C#N)C1(C=O)CC1.C[C@H](C#N)C1(CO)CC1.NC1CNCC12CC2.N[C@@H]1CNCC12CC2 |
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| InChI | InChI=1S/2C7H11NO.2C7H9NO.2C6H12N2/c4*1-6(4-8)7(5-9)2-3-7;2*7-5-3-8-4-6(5)1-2-6/h2*6,9H,2-3,5H2,1H3;2*5-6H,2-3H2,1H3;2*5,8H,1-4,7H2/t6-;;6-;;5-;/m1.1.1./s1 |
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| InChIKey | JTLBTWXMEQWBFC-GIOVSNQUSA-N |
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| XLogP | 3.48 |
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| TPSA | 245.86 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 721.00 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Analyze 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile?
The IUPAC name of 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile (CID 159018914) is 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile.
What is the SMILES notation for 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile?
The canonical SMILES for 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile is CC(C#N)C1(C=O)CC1.CC(C#N)C1(CO)CC1.C[C@H](C#N)C1(C=O)CC1.C[C@H](C#N)C1(CO)CC1.NC1CNCC12CC2.N[C@@H]1CNCC12CC2.
What is the InChIKey of 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile?
The InChIKey is JTLBTWXMEQWBFC-GIOVSNQUSA-N. The full InChI is InChI=1S/2C7H11NO.2C7H9NO.2C6H12N2/c4*1-6(4-8)7(5-9)2-3-7;2*7-5-3-8-4-6(5)1-2-6/h2*6,9H,2-3,5H2,1H3;2*5-6H,2-3H2,1H3;2*5,8H,1-4,7H2/t6-;;6-;;5-;/m1.1.1./s1.
What are the key properties of 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile?
5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile has a molecular weight of 721.00 g/mol, XLogP of 3.48, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azaspiro[2.4]heptan-7-amine;(7S)-5-azaspiro[2.4]heptan-7-amine;2-(1-formylcyclopropyl)propanenitrile;(2S)-2-(1-formylcyclopropyl)propanenitrile;2-[1-(hydroxymethyl)cyclopropyl]propanenitrile;(2S)-2-[1-(hydroxymethyl)cyclopropyl]propanenitrile is sourced from PubChem (CID 159018914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).